9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C19H27N3O3S — CID 97136310

IUPAC9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cs1
InChIInChI=1S/C19H27N3O3S/c1-14-20-16(12-26-14)18(24)21-8-6-19(7-9-21)5-4-17(23)22(13-19)11-15-3-2-10-25-15/h12,15H,2-11,13H2,1H3/t15-/m0/s1
InChIKeyOXOBMCLJLHDHOA-HNNXBMFYSA-N
MW377.51 g/mol
LogP2.48
Rot. Bonds3

About 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97136310) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97136310
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cs1
InChIInChI=1S/C19H27N3O3S/c1-14-20-16(12-26-14)18(24)21-8-6-19(7-9-21)5-4-17(23)22(13-19)11-15-3-2-10-25-15/h12,15H,2-11,13H2,1H3/t15-/m0/s1
InChIKeyOXOBMCLJLHDHOA-HNNXBMFYSA-N
XLogP2.48
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97136310) is 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is Cc1nc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cs1.
What is the InChIKey of 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is OXOBMCLJLHDHOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-14-20-16(12-26-14)18(24)21-8-6-19(7-9-21)5-4-17(23)22(13-19)11-15-3-2-10-25-15/h12,15H,2-11,13H2,1H3/t15-/m0/s1.
What are the key properties of 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 377.51 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methyl-1,3-thiazole-4-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97136310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).